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Physical Chemistry Chemical Physics, ISSN 1463-9076, 12/2018, Volume 2, Issue 48, pp. 383 - 394
The highly unusual state, 1 (TT), is a coupled, double triplet state that has recently garnered significant attention. This multiexcitonic state can be formed... 
PI-ELECTRON STATES | EXCITON-FISSION | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | COHERENT | CHEMISTRY, PHYSICAL | ENERGY-TRANSFER | GENERATION | PENTACENE | CRYSTALLINE TETRACENE | PAIR | Current carriers | Solar cells | Organic chemistry | Photovoltaic cells | Chromophores | Fission | Atomic energy levels
Journal Article
NATURE COMMUNICATIONS, ISSN 2041-1723, 10/2019, Volume 10, Issue 1, pp. 1 - 9
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 06/2019, Volume 150, Issue 24, p. 244117
Complete-active-space self-consistent field (CASSCF) wave functions are central to understanding strongly correlated molecules as they capture the entirety of... 
DENSITY-MATRIX | QUANTUM-CHEMISTRY | SELF-CONSISTENT-FIELD | BATH CONFIGURATION-INTERACTION | MANY-ELECTRON THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LINEAR POLYENES | CHEMISTRY, PHYSICAL | ATOMS | BASIS-SETS | COUPLED-CLUSTER | SPACE SCF METHOD | Orbitals | Correlation | Algorithms | Self consistent fields | Wave functions | Polynomials | Computing time | Electrons
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 11, pp. 7721 - 7729
Journal Article
ISSN 1463-9076, 3/2018, Volume 2, Issue 11, pp. 7721 - 7729
ZStruct is a graph-based model that generates an ensemble of plausible reaction pathways starting from a given initial state, without requiring prior knowledge... 
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 02/2009, Volume 48, Issue 3, pp. 1069 - 1081
Journal Article
Organic & Biomolecular Chemistry, ISSN 1477-0520, 1/2017, Volume 15, Issue 3, pp. 51 - 54
Chemical reaction mechanisms have been frequently studied using computational simulations, but these tools have been primarily effective at examining reaction... 
Journal Article
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2015, Volume 36, Issue 9, pp. 601 - 611
Journal Article
ISSN 1463-9076, 11/2018, Volume 2, Issue 43, pp. 27394 - 2745
Conical intersections (CIs) are important features of photochemistry that determine yields and selectivity. Traditional CI optimizers require significant human... 
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2017, Volume 146, Issue 10, p. 104102
The incremental expansion provides a polynomial scaling method for computing electronic correlation energies. This article details a new algorithm and... 
INITIO QUANTUM-CHEMISTRY | MATRIX RENORMALIZATION-GROUP | WAVE-FUNCTIONS | MANY-ELECTRON THEORY | MULTIPLICITY NATURAL ORBITALS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | BASIS-SETS | LARGE SYSTEMS | COUPLED-CLUSTER THEORY
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 03/2018, Volume 122, Issue 12, pp. 6996 - 7004
Mechanical forces can lead to qualitative changes in reaction mechanism, which depend on the specific mode of force induction and inherent chemistries of the... 
ACTIVATION | COVALENT BONDS | POLYMER MECHANOCHEMISTRY | BEHAVIOR | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | DENSITY | MECHANICAL-FORCE | CHEMISTRY | DYNAMICS | GROWING STRING METHOD | MECHANOPHORES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2013, Volume 138, Issue 18, p. 184102
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2017, Volume 121, Issue 24, pp. 4712 - 4720
The method of increments is herein applied to produce accurate singlet–triplet gaps in a variety of challenging polyatomic systems involving main group... 
PERTURBATION-THEORY | MATRIX RENORMALIZATION-GROUP | SPIN-FLIP APPROACH | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ACTIVE-SPACE | DENSITY-FUNCTIONAL THEORY | COUPLED-CLUSTER | BOND-BREAKING | EXCITED-STATES | ELECTRONIC-STRUCTURE | Chemical reactions | Usage | Research | Chemistry, Physical and theoretical
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 10/2010, Volume 49, Issue 19, pp. 8724 - 8728
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 11/2018, Volume 20, Issue 43, pp. 27394 - 27405
Conical intersections (CIs) are important features of photochemistry that determine yields and selectivity. Traditional CI optimizers require significant human... 
NUDGED ELASTIC BAND | PSEUDO-DYNAMICS | MOLECULAR-DYNAMICS | COUPLING VECTORS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GEOMETRY OPTIMIZATION | INTRAMOLECULAR PROTON-TRANSFER | C-H FUNCTIONALIZATION | HULA-TWIST | 1ST PRINCIPLES
Journal Article